Programme : Back to Dr Hernani Silvestre
Poster
101

Industrial Use of Medium-Throughput Fragment Screening by Crystal Soaking

Discussion

Fragment-based drug discovery is critically dependent on the availability of X-ray structures of protein-fragment complexes to efficiently develop them into lead compounds. Traditionally, screening libraries directly by crystallography has been a daunting challenge. Diamond now offers fragment screening into crystals as a routine facility experiment at beamline I04-1, supporting the full process from soaking to dataset. The sample preparation bottleneck has been effectively addressed by new protocols for efficient compound handling and sample preparation, combining texture-based image recognition, acoustic liquid handling and robot assisted crystal harvesting into a pipeline that enables soaking and harvesting the full complement of crystals of a screening experiment in a single day. Evotec is the first commercial group to access this facility and is collaborating with Diamond to evolve the pipeline to suit the needs of existing and future industrial users. Drawing on Evotec’s significant experience in fragment-based approaches, the collaboration is investigating streamlining the system for industrially relevant projects and bespoke fragment libraries. Here we outline the general workflow, describe novel technologies and present results from recent trials performed by Evotec.
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